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ID: ALA154245
Max Phase: Preclinical
Molecular Formula: C25H24N4O
Molecular Weight: 396.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
Standard InChI: InChI=1S/C25H24N4O/c1-28(2)12-7-13-29-19-11-6-4-9-16(19)20-17-14-26-25(30)22(17)21-15-8-3-5-10-18(15)27-23(21)24(20)29/h3-6,8-11,27H,7,12-14H2,1-2H3,(H,26,30)
Standard InChI Key: GFPMZWGDMXJVLR-UHFFFAOYSA-N
Associated Targets(Human)
Myosin light chain kinase, smooth muscle 1267 Activities
Associated Targets(non-human)
Protein kinase C (PKC) 359 Activities
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cGMP-dependent protein kinase 1 alpha 35 Activities
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Tyrosine-protein kinase BLK 38 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 396.49 | Molecular Weight (Monoisotopic): 396.1950 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.06 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 9.66 | CX LogP: 3.34 | CX LogD: 1.10 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.07 |
References
| 1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C. (1995) Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties, 5 (1): [10.1016/0960-894X(94)00458-R] |
Source
Source(1):